ID: ALA3596959

Max Phase: Preclinical

Molecular Formula: C22H15F2NO5

Molecular Weight: 411.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2c(=O)oc3ccc(-c4ccc(F)cc4F)cc3c2=O)cc1OC

Standard InChI:  InChI=1S/C22H15F2NO5/c1-28-19-8-5-14(11-20(19)29-2)25-21(26)16-9-12(3-7-18(16)30-22(25)27)15-6-4-13(23)10-17(15)24/h3-11H,1-2H3

Standard InChI Key:  LBUVMNXRCZTZQN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 411.36

Molecular Weight (Monoisotopic): 411.0918

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.88

References

1. Lee CC, Liu FL, Chen CL, Chen TC, Liu FC, Ahmed Ali AA, Chang DM, Huang HS..  (2015)  Novel inhibitors of RANKL-induced osteoclastogenesis: Design, synthesis, and biological evaluation of 6-(2,4-difluorophenyl)-3-phenyl-2H-benzo[e][1,3]oxazine-2,4(3H)-diones.,  23  (15): [PMID:26081760] [10.1016/j.bmc.2015.06.007]

Source

Source(1):

• Scientific Literature